CID 114648

13416-17-6

Structural Information

Molecular Formula
C37H37N2O4
SMILES
CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCOC)C=C4N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCOC
InChI
InChI=1S/C37H37N2O4/c1-4-27(23-36-38(19-21-40-2)32-25-30(15-17-34(32)42-36)28-11-7-5-8-12-28)24-37-39(20-22-41-3)33-26-31(16-18-35(33)43-37)29-13-9-6-10-14-29/h5-18,23-26H,4,19-22H2,1-3H3/q+1
InChIKey
AVQJDBXUYURYIH-UHFFFAOYSA-N
Compound name
3-(2-methoxyethyl)-2-[2-[[3-(2-methoxyethyl)-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.2753 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.28258 253.7
[M+Na]+ 596.26452 258.7
[M-H]- 572.26802 266.6
[M+NH4]+ 591.30912 256.1
[M+K]+ 612.23846 247.3
[M+H-H2O]+ 556.27256 243.7
[M+HCOO]- 618.27350 267.5
[M+CH3COO]- 632.28915 248.6
[M+Na-2H]- 594.24997 250.1
[M]+ 573.27475 259.5
[M]- 573.27585 259.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.